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COMGENEX-ZINC06683000

 MMsINC code: MMs01181157
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1ccnc1CN(C(=O)CN1Cc2c(cccc2)C1=O)CCCc1ccccc1
InChI:   InChI=1/C23H23N3O2S/c27-22(17-26-15-19-10-4-5-11-20(19)23(26)28)25(16-21-24-12-14-29-21)13-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-12,14H,6,9,13,15-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -4.11449  SlogP: 4.29327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626916  Sterimol/B1: 2.95308  Sterimol/B2: 3.26113  Sterimol/B3: 4.11697
  Sterimol/B4: 11.3185  Sterimol/L: 17.824 
 
 Surface and Volume Properties
  Accessible surface: 704.661  Positive charged surface: 418.555  Negative charged surface: 286.106  Volume: 392.375
  Hydrophobic surface: 626.555  Hydrophilic surface: 78.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.